Please login to be able to add spectra, identifiers, links and publications.
  • Comments
  • Add:
Inherent Properties, Identifiers and References
ChemSpider ID: 8751501
Empirical Formula: C31H32N2O2
Molecular Weight: 464.598
Nominal Mass: 464 Da
Average Mass: 464.598 Da
Monoisotopic Mass: 464.246378 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 1-benzyl-2-(8,10-dioxaspiro[5.5]undecan-9-yl)-4,5-diphenyl-imidaz​ole
SMILES: O2C(OCC1(CCCCC1)C2)c5nc(c3ccccc3)c(c4ccccc4)n5Cc6ccccc6
InChI: InChI=1/C31H32N2O2/c1-5-13-24(14-6-1)21-33-28(26-17-9-3-10-18-26)​27(25-15-7-2-8-16-25)32-29(33)30-34-22-31(23-35-30)19-11-4-12-20-​31/h1-3,5-10,13-18,30H,4,11-12,19-23H2
InChIKey: UHGVEWQBTLRWKE-UHFFFAOYAJ
Associated Data Sources and Commercial Suppliers Filter
(Details...) Predicted Properties
LogP: ACD/LogP: 6.44
XLogP: 8.20
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.41 ACD/LogD (pH 7.4): 6.44
ACD/BCF (pH 5.5): 42978.07 ACD/BCF (pH 7.4): 46268.82
ACD/KOC (pH 5.5): 70604.77 ACD/KOC (pH 7.4): 76010.85
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 5 Polar Surface Area: 36.28 Å2
Index of Refraction: 1.631 Molar Refractivity: 140.44 cm3
Molar Volume: 393.8 cm3 Polarizability: 55.67 10-24cm3
Surface Tension: 46.7 dyne/cm Density: 1.17 g/cm3
Flash Point: 337.7 °C Enthalpy of Vaporization: 90.39 kJ/mol
Boiling Point: 634.8 °C at 760 mmHg Vapour Pressure: 2.51E-15 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  652.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  283.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-015  (Modified Grain method)
    Subcooled liquid VP: 3.05E-012 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0002163
       log Kow used: 7.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00034395 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.173E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.90  (KowWin est)
  Log Kaw used:  -8.900  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0320
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0090  (months      )
   Biowin4 (Primary Survey Model) :   3.0192  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4036
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6039
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.07E-010 Pa (3.05E-012 mm Hg)
  Log Koa (Koawin est  ): 16.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+003 
       Octanol/air (Koa) model:  1.55E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7350 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.673 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.165E+006
      Log Koc:  6.335 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.579 (BCF = 3790)
       log Kow used: 7.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.097E+007  hours   (1.707E+006 days)
    Half-Life from Model Lake :  4.47E+008  hours   (1.862E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0278          3.35         1000       
   Water     1.38            1.44e+003    1000       
   Soil      31.7            2.88e+003    1000       
   Sediment  66.9            1.3e+004     0          
     Persistence Time: 4.85e+003 hr